Details of the Drug

General Information of Drug (ID: DMFHCV9)

Drug Name

hydroxycitronellal

Synonyms

Hydroxycitronellal; 7-Hydroxy-3,7-dimethyloctanal; 107-75-5; 7-Hydroxycitronellal; Citronellal hydrate; 3,7-Dimethyl-7-hydroxyoctanal; Phixia; Laurine; Cyclosia; Cyclalia; Fixol; Lilyl aldehyde; Muguet synthetic; Musuet synthetic; Musuettine principle; Muguettine principle; Octanal, 7-hydroxy-3,7-dimethyl-; Citronellal, hydroxy-; hydroxy citronellal; Oxydihydrocitronellal; 7-Hydroxy-3,7-dimethyloctan-1-al; NSC 406740; FEMA No. 2583; CHEBI:53459; 1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY-; EINECS 203-518-7; BRN 1721290; AI3-05823

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

172.26

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Half-life: The concentration or amount of drug in body reduced by one-half in 3.3 hours [2]

Chemical Identifiers

Formula: C10H20O2
IUPAC Name: 7-hydroxy-3,7-dimethyloctanal
Canonical SMILES: CC(CCCC(C)(C)O)CC=O
InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKey: WPFVBOQKRVRMJB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7888
ChEBI ID: CHEMBL53459
CAS Number: 107-75-5
UNII: 8SQ0VA4YUR
DrugBank ID: DB14187
TTD ID: D01PZP

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Long transient receptor potential channel 8 (TRPM8)	TTXDKTO	TRPM8_HUMAN	Activator	[3]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Protein Interaction/Cellular Processes	[4]
T-lymphocyte activation antigen CD80 (CD80)	OTJBLUQE	CD80_HUMAN	Gene/Protein Processing	[5]
Thioredoxin	OT6XU6VW	THIO_HUMAN	Gene/Protein Processing	[6]
Transcription factor MafF (MAFF)	OT9B7MX0	MAFF_HUMAN	Gene/Protein Processing	[6]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2468).
2	Human metabolism and excretion kinetics of the fragrance 7-hydroxycitronellal after a single oral or dermal dosage. Int J Hyg Environ Health. 2018 Mar;221(2):239-245. doi: 10.1016/j.ijheh.2017.10.015. Epub 2017 Oct 28.
3	Characterization of the mouse cold-menthol receptor TRPM8 and vanilloid receptor type-1 VR1 using a fluorometric imaging plate reader (FLIPR) assay. Br J Pharmacol. 2004 Feb;141(4):737-45.
4	Phenotypic alterations and cytokine production in THP-1 cells in response to allergens. Toxicol In Vitro. 2007 Apr;21(3):428-37. doi: 10.1016/j.tiv.2006.10.005. Epub 2006 Oct 14.
5	Chemicals with weak skin sensitizing properties can be identified using low-density microarrays on immature dendritic cells. Toxicol Lett. 2007 Nov 1;174(1-3):98-109. doi: 10.1016/j.toxlet.2007.08.015. Epub 2007 Sep 5.
6	A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutan Ocul Toxicol. 2010 Sep;29(3):171-92.